Simulation Study of Collision Dynamics of an Energetic Carbon Ion to the Stone-Wales Defect Site in Graphene

C Zhang and DQ Wang and XR Meng and CL Pan and SY Lu, CHINESE JOURNAL OF INORGANIC CHEMISTRY, 32, 18-24 (2016).

The collision dynamics processes of an energetic carbon ion to the Stone-Wales defect in graphene are investigated by using molecular dynamics method. We calculate the displacement threshold energy for the primary knock-on atom in Stone-Wales defect and the incident threshold energy for the projectile carbon ion prompting the target atom displacement, which are compared with the results of the perfect graphene. The energy transfer is studied by analyzing the time evolutions of the kinetic energies and potential energies of the primary knock-on atom and the incident ion. We find that the displacement threshold energy is 25.0 eV, which is the minimum kinetic energy for the primary knock-on atom to leave its original position and eventually escape from the graphene system. When the initial kinetic energy is 23.0 eV, the common C-C bond of the two heptagons in the Stone Wales defect rotates 90 to form a perfect graphene structure. The minimum incident energy of the projectile required to drive the primary knock-on atom in the Stone-Wales defect to displace permanently from its original location is 41.0 eV.

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